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Information card for entry 4126220
Preview
| Coordinates | 4126220.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H29 Cl F3 N2 O1.5 |
|---|---|
| Calculated formula | C29 H29 Cl F3 N2 O1.5 |
| Title of publication | CuH-Catalyzed Regioselective Intramolecular Hydroamination for the Synthesis of Alkyl-Substituted Chiral Aziridines. |
| Authors of publication | Wang, Haoxuan; Yang, Jeffrey Chih-Yeh; Buchwald, Stephen L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 16.4745 ± 0.0013 Å |
| b | 10.3337 ± 0.0008 Å |
| c | 18.463 ± 0.002 Å |
| α | 90° |
| β | 112.448 ± 0.005° |
| γ | 90° |
| Cell volume | 2905 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126220.cif |
| 197855 | 2017-06-16 | cif/ Adding structures of 4126220 via cif-deposit CGI script. |
4126220.cif |
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